Olaseni Sode

Research

Development of many-body potentials for carbon dioxide

Understanding the chemical properties of carbon dioxide across all of its phases, in extreme conditions and in heterogeneous environments, is fundamentally important to environmental and industrial applications. Our work in this area, which is partially supported by the National Science Foundation, is in the development of a potential energy function, which explicitly treats the one-body, two-body and higher order interactions with the most accurate methods in theoretical chemistry, in order to make exact predictions about the structural, thermodynamic and dynamical properties of CO2..

Many very important chemical processes occur across large length and time scales. These are known as multi-scale chemical phenomena and are particularly difficult to describe with traditional quantum mechanics—good for small chemical systems—or molecular mechanics—good for larger systems, e.g. proteins. Our work is aimed at combining these two categories of theoretical chemistry methods to provide insight into multi-scale processes, such as ATP hydrolysis in actin filaments, proton transport in hydrogenase proteins and hydronium diffusion in liquid water.

Modeling chemical properties of unique inorganic compounds

Theoretical and computational chemistry are extremely useful at investigating chemical properties in perplexing inorganic systems. We have begun working in this area to address the electron transfer reaction rate of cobalt ligand complexes reduced by iron in conjunction with Thomas Jackman, associate professor of chemistry. We have also started investigating the binding energies of lanthanide extracting ligands proposed by Eric Werner, associate professor of chemistry.

Software

Sode group github repository
Members of the Sode lab can access our github repository here.